methyl 2-[6-(isoquinolin-1-ylcarbonylamino)-3-(methylsulfonyloxymethyl)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate

Systemtic Name: methyl 2-[6-(isoquinolin-1-ylcarbonylamino)-3-(methylsulfonyloxymethyl)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[6-(isoquinoline-1-carbonylamino)-3-(methylsulfonyloxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[6-[[1-isoquinolinyl(oxo)methyl]amino]-3-(methylsulfonyloxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[6-(isoquinoline-1-carbonylamino)-3-(methylsulfonyloxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[6-(isoquinoline-1-carbonylamino)-7-keto-3-(methylsulfonyloxymethyl)-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)COS(=O)(=O)C

Isomeric SMILES

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)COS(=O)(=O)C

InChI

InChI=1S/C21H23N3O7S/c1-30-18(25)12-24-11-14(13-31-32(2,28)29)7-8-17(21(24)27)23-20(26)19-16-6-4-3-5-15(16)9-10-22-19/h3-7,9-10,17H,8,11-13H2,1-2H3,(H,23,26)